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PUBCHEM-ZINC00842515

 MMsINC code: MMs02739347
Type: Neutral
Formula: C21H29NO6
SMILES:   OC1(CC(=O)C(C(OC)=O)C(C1C(OC)=O)c1ccc(N(CC)CC)cc1)C
InChI:   InChI=1/C21H29NO6/c1-6-22(7-2)14-10-8-13(9-11-14)16-17(19(24)27-4)15(23)12-21(3,26)18(16)20(25)28-5/h8-11,16-18,26H,6-7,12H2,1-5H3/t16-,17+,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.464 g/mol  logS: -2.69238  SlogP: 1.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132596  Sterimol/B1: 2.45529  Sterimol/B2: 4.62618  Sterimol/B3: 5.42426
  Sterimol/B4: 9.73486  Sterimol/L: 14.5255 
 
 Surface and Volume Properties
  Accessible surface: 648.073  Positive charged surface: 494.005  Negative charged surface: 154.068  Volume: 381
  Hydrophobic surface: 475.684  Hydrophilic surface: 172.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.